N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide

C18H15BrFN5O5 — CID 88547025

IUPACN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nonc2/C=N/ONc2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C18H15BrFN5O5/c1-27-15-6-3-10(7-16(15)28-2)18(26)22-17-14(24-30-25-17)9-21-29-23-11-4-5-13(20)12(19)8-11/h3-9,23H,1-2H3,(H,22,25,26)/b21-9+
InChIKeyOLBSDGNYVKNTNW-ZVBGSRNCSA-N
MW480.25 g/mol
LogP3.62
Rot. Bonds8

About N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide (PubChem CID 88547025) has the molecular formula C18H15BrFN5O5 and a molecular weight of 480.25 g/mol. Its IUPAC name is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide
PubChem CID88547025
Molecular FormulaC18H15BrFN5O5
Molecular Weight480.25 g/mol
Exact Mass479.02
IUPAC NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nonc2/C=N/ONc2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C18H15BrFN5O5/c1-27-15-6-3-10(7-16(15)28-2)18(26)22-17-14(24-30-25-17)9-21-29-23-11-4-5-13(20)12(19)8-11/h3-9,23H,1-2H3,(H,22,25,26)/b21-9+
InChIKeyOLBSDGNYVKNTNW-ZVBGSRNCSA-N
XLogP3.62
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.25
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide
CID 88547126
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-methoxyacetamide
CID 88547069
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide
CID 88547095
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 88547040
1-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide
CID 142797792
3-bromo-N-(3-bromo-4-fluorophenyl)-4-methoxybenzamide
CID 115661540
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 88547039
N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 88547057
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
3-bromo-N-(3,5-dimethoxy-4-methylphenyl)-4-fluorobenzamide
CID 167951842
3-bromo-N-(4-ethoxy-3-fluorophenyl)-4-fluorobenzamide
CID 103706990
N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-4-fluorobenzamide
CID 7680603

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide (CID 88547025) is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nonc2/C=N/ONc2ccc(F)c(Br)c2)cc1OC.
What is the InChIKey of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide?
The InChIKey is OLBSDGNYVKNTNW-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H15BrFN5O5/c1-27-15-6-3-10(7-16(15)28-2)18(26)22-17-14(24-30-25-17)9-21-29-23-11-4-5-13(20)12(19)8-11/h3-9,23H,1-2H3,(H,22,25,26)/b21-9+.
What are the key properties of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide?
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 480.25 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 88547025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).